3-(3,4-dimethoxyphenyl)-7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}-4H-chromen-4-one hydrochloride

• ChemBase编号: 223063
• 分子式: C20H22ClNO6
• 平均质量: 407.84478
• 单一同位素质量: 407.11356511
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CNCCO)oc1)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: OCCNCc1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C20H21NO6.ClH/c1-25-17-6-3-12(9-18(17)26-2)15-11-27-20-13(19(15)24)4-5-16(23)14(20)10-21-7-8-22;/h3-6,9,11,21-23H,7-8,10H2,1-2H3;1H
• InChIKey: SWKSXOFPFYMBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}-4H-chromen-4-one hydrochloride
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-{[(2-hydroxyethyl)amino]methyl}chromen-4-one hydrochloride

登记号

• PubChem SID: 164278973
• PubChem CID: 45490668

理论计算性质

• Acid pKa: 5.3150387
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.29220885
• LogD (pH = 7.4): 0.49739268
• Log P: 0.49677607
• 摩尔折射率: 100.1878 cm^3
• 极化性: 38.595467 Å^3
• 极化表面积: 97.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds